flumiclorac-pentyl_CONF45_gas

Title:	flumiclorac-pentyl_CONF45_gas
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/364086
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C21H23ClFNO5
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

52
flumiclorac-pentyl_CONF45_gas
Cl	3.990826	2.227488	0.380747
F	-0.789987	2.794087	-1.048800
O	-1.412478	-1.480840	-0.648492
O	-2.679328	2.404852	1.367995
O	2.922716	-0.036770	1.762111
O	2.709506	-1.969568	-0.023493
O	1.640279	-3.324898	1.409527
N	-1.665814	0.586996	0.359942
C	-5.943506	-1.219619	-0.378398
C	-6.230660	-0.394761	0.876335
C	-4.500625	-1.727549	-0.408968
C	-5.351016	0.855516	0.949279
C	-3.582177	-0.636955	0.004488
C	-3.955147	0.500395	0.590315
C	-2.105453	-0.629064	-0.165916
C	-2.747234	1.331809	0.843556
C	-0.325112	1.000598	0.392718
C	0.611411	0.273675	1.117230
C	0.089055	2.111679	-0.317238
C	1.952044	0.629774	1.113834
C	2.822360	-0.715375	-2.655836
C	1.409667	2.512210	-0.303018
C	3.044792	-2.200733	-2.372567
C	2.336057	1.768560	0.402225
C	1.364077	-0.295359	-2.815914
C	2.314518	-2.745595	-1.163223
C	0.632759	-1.004267	-3.947881
C	2.641196	-1.321837	2.239708
C	2.257560	-2.327542	1.160673
H	-6.632765	-2.062868	-0.440024
H	-6.125722	-0.603934	-1.263903
H	-7.282773	-0.108054	0.904172
H	-6.053679	-1.010686	1.762706
H	-4.374026	-2.581457	0.264892
H	-4.231688	-2.094394	-1.402240
H	-5.715127	1.627538	0.263414
H	-5.384364	1.305594	1.943993
H	0.259540	-0.585493	1.671914
H	3.370032	-0.462730	-3.569056
H	3.280448	-0.122041	-1.860837
H	4.116040	-2.386899	-2.259167
H	2.728305	-2.801817	-3.229755
H	1.717643	3.384483	-0.862380
H	0.822866	-0.451763	-1.880152
H	1.337961	0.783165	-2.992589
H	1.229651	-2.676480	-1.275206
H	2.564525	-3.796601	-1.002510
H	-0.378254	-0.614147	-4.065927
H	1.151164	-0.874218	-4.900355
H	0.538676	-2.076530	-3.768275
H	1.858513	-1.326141	3.005399
H	3.557121	-1.667943	2.723293

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
Cl1	C24	1.717363
F2	C19	1.331758
O3	C15	1.199423
O4	C16	1.196273
O5	C20	1.344153
O5	C28	1.399553
O6	C29	1.317061
O6	C26	1.434300
O7	C29	1.199034
N8	C16	1.399321
N8	C17	1.403432
N8	C15	1.395927
C9	C10	1.528791
C9	C11	1.529978
C9	H30	1.090846
C9	H31	1.093796
C10	C12	1.530453
C10	H32	1.090833
C10	H33	1.093773
C11	C13	1.484550
C11	H34	1.095113
C11	H35	1.092470
C12	H37	1.092309
C12	H36	1.094991
C12	C14	1.484391
C13	C15	1.486544
C13	C14	1.332616
C14	C16	1.488097
C17	C19	1.382054
C17	C18	1.389392
C18	H38	1.081507
C18	C20	1.387125
C19	C22	1.380088
C20	C24	1.396670
C21	H40	1.092663
C21	H39	1.094415
C21	C25	1.525984
C21	C23	1.528400
C22	H43	1.081016
C22	C24	1.381514
C23	H42	1.093726
C23	H41	1.093202
C23	C26	1.514162
C25	C27	1.522736
C25	H45	1.093211
C25	H44	1.092256
C26	H46	1.092819
C26	H47	1.092221
C27	H49	1.092183
C27	H48	1.090081
C27	H50	1.091264
C28	C29	1.524118
C28	H52	1.092045
C28	H51	1.094940

Total SCF energy

	Value	Units
Total Energy	-1805.18509609	Eh
Nuclear Repulsion	3149.57123781	Eh
Electronic Energy	-4954.75633391	Eh
One Electron Energy	-8737.19961979	Eh
Two Electron Energy	3782.44328588	Eh
Potential Energy	-3604.19901449	Eh
Kinetic Energy	1799.01391840	Eh
Virial Ratio	2.00343031
Dispersion correction	-0.032207365	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-20.08573	18.92849	-1.15723
y	-25.42013	24.83358	-0.58656
z	-19.42184	19.15632	-0.26552
μ [Debye]			3.36607

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1805.18509609	Eh
Final Single Point Energy	-1805.21730346
Nuclear Repulsion	3149.57123781	Eh
Dispersion correction	-0.032207365	Eh

Report data

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